LAMMPS (7 Aug 2019) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:93) using 1 OpenMP thread(s) per MPI task OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:93) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 3.65837 3.65837 3.65837 Created orthogonal box = (0 -69.9923 0) to (40.408 69.9923 6.33648) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.96183 5.35432 6.33648 Created 1465 atoms create_atoms CPU = 0.000896931 secs 1465 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.96183 5.35432 6.33648 Created 1465 atoms create_atoms CPU = 0.000833035 secs 1465 atoms in group lower Displacing atoms ... System init for delete_atoms ... Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 12 39 2 2 neighbor lists, perpetual/occasional/extra = 1 1 0 (1) command delete_atoms, occasional attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (2) pair kim, perpetual attributes: full, newton off, cut 7.3 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 30 atoms, new total = 2900 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:168) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 12 39 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 0 Per MPI rank memory allocation (min/avg/max) = 6.21 | 6.21 | 6.21 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -11534.846 0 -11534.846 -1546.3395 730 0 -11751.607 0 -11751.607 -71980.462 Loop time of 12.7301 on 1 procs for 730 steps with 2900 atoms 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11534.8456189 -11751.5990546 -11751.6074776 Force two-norm initial, final = 25.9773 0.275923 Force max component initial, final = 6.18962 0.0432919 Final line search alpha, max atom move = 1 0.0432919 Iterations, force evaluations = 730 1418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.39 | 12.39 | 12.39 | 0.0 | 97.33 Neigh | 0.14191 | 0.14191 | 0.14191 | 0.0 | 1.11 Comm | 0.11485 | 0.11485 | 0.11485 | 0.0 | 0.90 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.08371 | | | 0.66 Nlocal: 2900 ave 2900 max 2900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11466 ave 11466 max 11466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 390232 ave 390232 max 390232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 390232 Ave neighs/atom = 134.563 Neighbor list builds = 14 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 730 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.592 | 6.592 | 6.592 Mbytes Step Temp E_pair E_mol TotEng Press Volume 730 0 -11751.607 0 -11751.607 -71980.462 35842.259 763 0 -11784.909 0 -11784.909 -17518.578 34481.241 Loop time of 0.298524 on 1 procs for 33 steps with 2900 atoms 100.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11751.6074776 -11784.9033269 -11784.9085596 Force two-norm initial, final = 2103.42 6.36007 Force max component initial, final = 1827.21 1.98382 Final line search alpha, max atom move = 9.00145e-05 0.000178572 Iterations, force evaluations = 33 34 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27817 | 0.27817 | 0.27817 | 0.0 | 93.18 Neigh | 0.009371 | 0.009371 | 0.009371 | 0.0 | 3.14 Comm | 0.0024104 | 0.0024104 | 0.0024104 | 0.0 | 0.81 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.008571 | | | 2.87 Nlocal: 2900 ave 2900 max 2900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11692 ave 11692 max 11692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 405840 ave 405840 max 405840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 405840 Ave neighs/atom = 139.945 Neighbor list builds = 1 Dangerous builds = 0 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 11 39 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (2) compute centro/atom, occasional attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (3) compute pair/local, occasional attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/bin/3d/newton bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.729 | 6.729 | 6.729 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -11784.909 0 -11784.909 -17518.578 Loop time of 2.14577e-06 on 1 procs for 0 steps with 2900 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 2.146e-06 | | |100.00 Nlocal: 2900 ave 2900 max 2900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11678 ave 11678 max 11678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 406062 ave 406062 max 406062 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 406062 Ave neighs/atom = 140.021 Neighbor list builds = 0 Dangerous builds = 0 Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.729 | 6.729 | 6.729 Mbytes Step v_pe_metal c_particle_engsum v_lx_metal v_ly_metal v_lz_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_mindist_metal v_csymsum_metal 0 -11784.909 -11784.909 39.100945 139.98466 6.2996324 -17518.578 -17518.578 89.196795 -52590.949 -53.98048 2.2480809 7648.6152 Loop time of 2.14577e-06 on 1 procs for 0 steps with 2900 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 2.146e-06 | | |100.00 Nlocal: 2900 ave 2900 max 2900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11678 ave 11678 max 11678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 203031 ave 203031 max 203031 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 406062 ave 406062 max 406062 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 406062 Ave neighs/atom = 140.021 Neighbor list builds = 0 Dangerous builds = 0 2900 -11784.908559607 eV 2.24808090234998 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:13